data_A1ABX
# 
_chem_comp.id                                    A1ABX 
_chem_comp.name                                  "(4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        257.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7GTK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1ABX C13  C1  C 0 1 Y N N N N N 22.414 -26.747 -24.594 -1.686 -2.213 0.025  C13  A1ABX 1  
A1ABX C15  C2  C 0 1 Y N N N N N 20.165 -27.387 -25.192 -3.726 -0.979 -0.086 C15  A1ABX 2  
A1ABX C17  C3  C 0 1 Y N N N N N 20.867 -25.074 -25.372 -1.615 0.182  -0.111 C17  A1ABX 3  
A1ABX C01  C4  C 0 1 N N N N N N 19.068 -21.911 -24.927 -1.552 3.809  -0.055 C01  A1ABX 4  
A1ABX C03  C5  C 0 1 N N R N N N 20.496 -23.629 -25.744 -0.910 1.503  -0.196 C03  A1ABX 5  
A1ABX C04  C6  C 0 1 N N N N N N 21.735 -22.790 -26.054 0.477  1.506  0.425  C04  A1ABX 6  
A1ABX C06  C7  C 0 1 N N N N N N 22.886 -21.700 -24.145 2.472  0.784  -1.035 C06  A1ABX 7  
A1ABX C07  C8  C 0 1 N N N N N N 23.587 -20.562 -24.937 3.693  0.949  -0.128 C07  A1ABX 8  
A1ABX C12  C9  C 0 1 Y N N N N N 22.166 -25.396 -24.924 -0.968 -1.032 -0.021 C12  A1ABX 9  
A1ABX C14  C10 C 0 1 Y N N N N N 21.436 -27.735 -24.751 -3.067 -2.191 -0.010 C14  A1ABX 10 
A1ABX C16  C11 C 0 1 Y N N N N N 19.869 -26.057 -25.515 -3.007 0.197  -0.133 C16  A1ABX 11 
A1ABX N05  N1  N 0 1 N N N N N N 22.685 -22.888 -24.960 1.298  0.463  -0.220 N05  A1ABX 12 
A1ABX O02  O1  O 0 1 N N N N N N 19.870 -23.036 -24.629 -1.707 2.487  0.467  O02  A1ABX 13 
A1ABX O08  O2  O 0 1 N N N N N N 22.694 -19.475 -24.901 3.996  -0.301 0.495  O08  A1ABX 14 
A1ABX O10  O3  O 0 1 N N N N N N 24.427 -24.414 -25.716 1.218  -1.864 -1.082 O10  A1ABX 15 
A1ABX O11  O4  O 0 1 N N N N N N 23.936 -24.433 -23.349 1.146  -1.428 1.382  O11  A1ABX 16 
A1ABX S09  S1  S 0 1 N N N N N N 23.461 -24.318 -24.682 0.797  -1.105 0.043  S09  A1ABX 17 
A1ABX H131 H1  H 0 0 N N N N N N 23.385 -27.025 -24.210 -1.165 -3.157 0.084  H131 A1ABX 18 
A1ABX H151 H2  H 0 0 N N N N N N 19.402 -28.146 -25.286 -4.805 -0.952 -0.108 H151 A1ABX 19 
A1ABX H012 H3  H 0 0 N N N N N N 18.625 -21.520 -23.999 -2.238 4.484  0.456  H012 A1ABX 20 
A1ABX H013 H4  H 0 0 N N N N N N 19.689 -21.132 -25.393 -0.527 4.144  0.104  H013 A1ABX 21 
A1ABX H011 H5  H 0 0 N N N N N N 18.267 -22.206 -25.621 -1.772 3.806  -1.123 H011 A1ABX 22 
A1ABX H031 H6  H 0 0 N N N N N N 19.829 -23.637 -26.619 -0.819 1.781  -1.245 H031 A1ABX 23 
A1ABX H042 H7  H 0 0 N N N N N N 22.204 -23.159 -26.978 0.941  2.480  0.275  H042 A1ABX 24 
A1ABX H041 H8  H 0 0 N N N N N N 21.440 -21.739 -26.187 0.398  1.299  1.492  H041 A1ABX 25 
A1ABX H061 H9  H 0 0 N N N N N N 21.907 -21.339 -23.796 2.295  1.712  -1.578 H061 A1ABX 26 
A1ABX H062 H10 H 0 0 N N N N N N 23.509 -21.965 -23.278 2.653  -0.023 -1.745 H062 A1ABX 27 
A1ABX H072 H11 H 0 0 N N N N N N 23.772 -20.874 -25.976 4.547  1.274  -0.723 H072 A1ABX 28 
A1ABX H071 H12 H 0 0 N N N N N N 24.541 -20.292 -24.460 3.479  1.694  0.638  H071 A1ABX 29 
A1ABX H141 H13 H 0 0 N N N N N N 21.668 -28.766 -24.530 -3.627 -3.114 0.022  H141 A1ABX 30 
A1ABX H161 H14 H 0 0 N N N N N N 18.885 -25.788 -25.870 -3.530 1.140  -0.192 H161 A1ABX 31 
A1ABX H081 H15 H 0 0 N N N N N N 23.069 -18.741 -25.373 4.761  -0.271 1.086  H081 A1ABX 32 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1ABX C04 C03  SING N N 1  
A1ABX C04 N05  SING N N 2  
A1ABX C03 C17  SING N N 3  
A1ABX C03 O02  SING N N 4  
A1ABX O10 S09  DOUB N N 5  
A1ABX C16 C17  DOUB Y N 6  
A1ABX C16 C15  SING Y N 7  
A1ABX C17 C12  SING Y N 8  
A1ABX C15 C14  DOUB Y N 9  
A1ABX N05 S09  SING N N 10 
A1ABX N05 C06  SING N N 11 
A1ABX C07 O08  SING N N 12 
A1ABX C07 C06  SING N N 13 
A1ABX C01 O02  SING N N 14 
A1ABX C12 S09  SING N N 15 
A1ABX C12 C13  DOUB Y N 16 
A1ABX C14 C13  SING Y N 17 
A1ABX S09 O11  DOUB N N 18 
A1ABX C13 H131 SING N N 19 
A1ABX C15 H151 SING N N 20 
A1ABX C01 H012 SING N N 21 
A1ABX C01 H013 SING N N 22 
A1ABX C01 H011 SING N N 23 
A1ABX C03 H031 SING N N 24 
A1ABX C04 H042 SING N N 25 
A1ABX C04 H041 SING N N 26 
A1ABX C06 H061 SING N N 27 
A1ABX C06 H062 SING N N 28 
A1ABX C07 H072 SING N N 29 
A1ABX C07 H071 SING N N 30 
A1ABX C14 H141 SING N N 31 
A1ABX C16 H161 SING N N 32 
A1ABX O08 H081 SING N N 33 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1ABX SMILES           ACDLabs              12.01 "COC1CN(CCO)S(=O)(=O)c2ccccc21"                                                                         
A1ABX InChI            InChI                1.06  "InChI=1S/C11H15NO4S/c1-16-10-8-12(6-7-13)17(14,15)11-5-3-2-4-9(10)11/h2-5,10,13H,6-8H2,1H3/t10-/m0/s1" 
A1ABX InChIKey         InChI                1.06  FONIBLSHTNENTL-JTQLQIEISA-N                                                                             
A1ABX SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1CN(CCO)[S](=O)(=O)c2ccccc12"                                                                   
A1ABX SMILES           CACTVS               3.385 "CO[CH]1CN(CCO)[S](=O)(=O)c2ccccc12"                                                                    
A1ABX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1CN(S(=O)(=O)c2c1cccc2)CCO"                                                                     
A1ABX SMILES           "OpenEye OEToolkits" 2.0.7 "COC1CN(S(=O)(=O)c2c1cccc2)CCO"                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1ABX "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione"      
A1ABX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{R})-4-methoxy-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2-benzothiazin-2-yl]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ABX "Create component" 2024-01-04 RCSB 
A1ABX "Initial release"  2024-01-24 RCSB 
# 
